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Research Paper | Chemistry | Iraq | Volume 6 Issue 8, August 2017 | Rating: 7.1 / 10
Theoretical Calculations of Vibration Modes and Electronic Properties of (1G) Dendrimers
Huda N. Al - Ani
Abstract: Semi-empirical methode (PM3) was realized to estimate the (3N-6) frequencies of vibration modes and intensities of absorption in Infra-Red (IR) at equilibrium geometries, of unique architectural design of poly methyl methacrylate (1G) dendrimers (PMMA) molecule high degree of branching, multivalency. The Gaussian03 and MOPAC appraisement Packages have been performed throughout this analysis to estimate the Parameters geometrically (bond angle and bond lengths) and the physical properties, (vibration frequency, heat of formation and electronic charge distribution for the Dendrimer (PMMA) (C15H33N7O3) molecule. All the irreducible representations of vibration modes were assigned according to the group theory and character tables. Electronic Charge density at the atoms have also been calculated and presented graphically. The importance of this nano size molecule based on the extensive applications in various technological and industrial fields, is ascribed to the novel mechanical, electronicl, physical, thermal properties, optical materials, laser applications and in medical treatment like drug surrender, tumor therapy, gene movement, Medical diagnostics and chemical catalysis.
Keywords: PMMA Dendrimer, Gaussian03 program, Nanoparticle, MOPAC program
Edition: Volume 6 Issue 8, August 2017,
Pages: 820 - 827